N-(3-methyl-1,1-dioxo-1-benzothiophen-2-yl)-N-(4,4,4-trifluorobutyl)benzenesulfonamide

C19H18F3NO4S2 — CID 66907852

IUPACN-(3-methyl-1,1-dioxo-1-benzothiophen-2-yl)-N-(4,4,4-trifluorobutyl)benzenesulfonamide
SMILESCC1=C(N(CCCC(F)(F)F)S(=O)(=O)c2ccccc2)S(=O)(=O)c2ccccc21
InChIInChI=1S/C19H18F3NO4S2/c1-14-16-10-5-6-11-17(16)28(24,25)18(14)23(13-7-12-19(20,21)22)29(26,27)15-8-3-2-4-9-15/h2-6,8-11H,7,12-13H2,1H3
InChIKeyDQPJRVPOUOJLDL-UHFFFAOYSA-N
MW445.48 g/mol
LogP4.20
Rot. Bonds6

About N-(3-methyl-1,1-dioxo-1-benzothiophen-2-yl)-N-(4,4,4-trifluorobutyl)benzenesulfonamide

N-(3-methyl-1,1-dioxo-1-benzothiophen-2-yl)-N-(4,4,4-trifluorobutyl)benzenesulfonamide (PubChem CID 66907852) has the molecular formula C19H18F3NO4S2 and a molecular weight of 445.48 g/mol. Its IUPAC name is N-(3-methyl-1,1-dioxo-1-benzothiophen-2-yl)-N-(4,4,4-trifluorobutyl)benzenesulfonamide.

Molecular Properties

Compound NameN-(3-methyl-1,1-dioxo-1-benzothiophen-2-yl)-N-(4,4,4-trifluorobutyl)benzenesulfonamide
PubChem CID66907852
Molecular FormulaC19H18F3NO4S2
Molecular Weight445.48 g/mol
Exact Mass445.06
IUPAC NameN-(3-methyl-1,1-dioxo-1-benzothiophen-2-yl)-N-(4,4,4-trifluorobutyl)benzenesulfonamide
SMILESCC1=C(N(CCCC(F)(F)F)S(=O)(=O)c2ccccc2)S(=O)(=O)c2ccccc21
InChIInChI=1S/C19H18F3NO4S2/c1-14-16-10-5-6-11-17(16)28(24,25)18(14)23(13-7-12-19(20,21)22)29(26,27)15-8-3-2-4-9-15/h2-6,8-11H,7,12-13H2,1H3
InChIKeyDQPJRVPOUOJLDL-UHFFFAOYSA-N
XLogP4.20
TPSA71.52 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.48
LogP ≤ 54.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(3-methyl-1,1-dioxo-1-benzothiophen-2-yl)-N-(4,4,4-trifluorobutyl)benzenesulfonamide?
The IUPAC name of N-(3-methyl-1,1-dioxo-1-benzothiophen-2-yl)-N-(4,4,4-trifluorobutyl)benzenesulfonamide (CID 66907852) is N-(3-methyl-1,1-dioxo-1-benzothiophen-2-yl)-N-(4,4,4-trifluorobutyl)benzenesulfonamide.
What is the SMILES notation for N-(3-methyl-1,1-dioxo-1-benzothiophen-2-yl)-N-(4,4,4-trifluorobutyl)benzenesulfonamide?
The canonical SMILES for N-(3-methyl-1,1-dioxo-1-benzothiophen-2-yl)-N-(4,4,4-trifluorobutyl)benzenesulfonamide is CC1=C(N(CCCC(F)(F)F)S(=O)(=O)c2ccccc2)S(=O)(=O)c2ccccc21.
What is the InChIKey of N-(3-methyl-1,1-dioxo-1-benzothiophen-2-yl)-N-(4,4,4-trifluorobutyl)benzenesulfonamide?
The InChIKey is DQPJRVPOUOJLDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18F3NO4S2/c1-14-16-10-5-6-11-17(16)28(24,25)18(14)23(13-7-12-19(20,21)22)29(26,27)15-8-3-2-4-9-15/h2-6,8-11H,7,12-13H2,1H3.
What are the key properties of N-(3-methyl-1,1-dioxo-1-benzothiophen-2-yl)-N-(4,4,4-trifluorobutyl)benzenesulfonamide?
N-(3-methyl-1,1-dioxo-1-benzothiophen-2-yl)-N-(4,4,4-trifluorobutyl)benzenesulfonamide has a molecular weight of 445.48 g/mol, XLogP of 4.20, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-methyl-1,1-dioxo-1-benzothiophen-2-yl)-N-(4,4,4-trifluorobutyl)benzenesulfonamide is sourced from PubChem (CID 66907852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).